Dear all,
when doing a torsional energy scan I often get the error below. However I don't get it systematically and all the times.
But is these cases I really can't make it working and it is quite frustrating.
Can't understand the reason and how to solve - can anybody help?
Thanks
Adjusting existing geometry named geometry
User specification of redundant internal variables
--------------------------------------------------
i j k l value name frz
--- --- --- --- ------------ -------- ---
19 21 1 2 15.000000 tor1 T
CS symmetry detected
------
auto-z
------
!! warning, imposition of constraints did not converge. dqmax= 4.9D-01
------------------------------------------------------------------------
geom_impose_constraints: failure 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
48: end
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
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